#!/usr/bin/env amspython
from __future__ import annotations

from pathlib import Path

from scm.base import ChemicalSystem, InputParser
from scm.plams import AMSJob, Settings, finish, init


def build_formaldehyde() -> tuple[ChemicalSystem, str]:
    """Build formaldehyde from the requested SMILES and impose molecular symmetry."""
    system = ChemicalSystem.from_smiles("C=O")
    point_group = system.symmetrize_molecule(tolerance=0.10)
    return system, point_group


def adf_settings() -> Settings:
    settings = Settings()
    settings.input.ams.Task = "GeometryOptimization"
    settings.input.ams.Properties.NormalModes = "Yes"
    settings.input.ams.Properties.PESPointCharacter = "Yes"
    settings.input.adf.Basis.Type = "DZP"
    settings.input.adf.Basis.Core = "None"
    settings.input.adf.XC.GGA = "PBE"
    settings.input.adf.XC.Dispersion = "GRIMME3 BJDAMP"
    return settings


def main() -> None:
    system, point_group = build_formaldehyde()
    settings = adf_settings()
    job = AMSJob(molecule=system, settings=settings, name="formaldehyde_adf_pbe_dzp")

    input_text = job.get_input()
    InputParser().to_dict("ams", input_text)
    Path("validated_input.in").write_text(input_text, encoding="utf-8")
    print(f"Built formaldehyde from SMILES C=O and symmetrized it to {point_group}.")
    print("Validated the serialized AMS/ADF input against the installed input definitions.")

    init(folder="01-run_workdir")
    results = job.run()
    if not job.ok():
        raise RuntimeError(f"AMS job did not finish successfully: {results.job.path}")
    print(f"Completed job: {job.path}")
    finish()


if __name__ == "__main__":
    main()